Cadusafos_CONF945_water

Title:	Cadusafos_CONF945_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386868
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF945_water
S	1.711996	0.985215	1.341845
S	-0.129062	-1.491403	0.248808
P	-0.238086	0.469928	0.892719
O	-0.658255	1.231580	-0.454686
O	-1.109475	0.741837	2.070102
C	2.574995	0.901037	-0.298411
C	-1.912328	-1.840458	-0.133667
C	3.896092	0.165827	-0.106840
C	-1.925851	-2.720688	-1.380246
C	2.760866	2.305040	-0.839684
C	-2.573989	-2.468123	1.077480
C	3.752489	-1.307002	0.234177
C	-3.333442	-3.104145	-1.813198
C	-1.133660	2.597577	-0.397812
C	-2.640330	2.637085	-0.428569
H	1.941281	0.323394	-0.974522
H	-2.392451	-0.888460	-0.370619
H	4.494933	0.677554	0.652060
H	4.448655	0.267727	-1.045206
H	-1.430498	-2.185175	-2.191944
H	-1.340471	-3.626403	-1.197199
H	3.254773	2.257745	-1.811930
H	3.382696	2.907917	-0.177146
H	1.809869	2.818486	-0.974368
H	-3.636374	-2.628993	0.889484
H	-2.490736	-1.823009	1.950756
H	-2.124830	-3.432116	1.319022
H	3.194919	-1.838028	-0.538691
H	3.233461	-1.457866	1.181209
H	4.731539	-1.778754	0.318348
H	-3.813266	-3.776009	-1.102441
H	-3.305620	-3.615183	-2.775319
H	-3.969467	-2.224718	-1.925153
H	-0.710077	3.089784	-1.271867
H	-0.742476	3.106812	0.485607
H	-2.971749	3.675128	-0.464441
H	-3.031310	2.131761	-1.311742
H	-3.074171	2.176374	0.458490

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C6	1.855342
S1	P3	2.066411
S2	P3	2.067203
S2	C7	1.856923
P3	O4	1.603794
P3	O5	1.489793
O4	C14	1.447478
C6	C10	1.516163
C6	C8	1.523985
C6	H16	1.091967
C7	H17	1.092229
C7	C11	1.516125
C7	C9	1.526089
C8	H18	1.093803
C8	C12	1.518598
C8	H19	1.093728
C9	H20	1.091331
C9	H21	1.093844
C9	C13	1.521775
C10	H22	1.091533
C10	H24	1.089111
C10	H23	1.090454
C11	H27	1.090582
C11	H25	1.090818
C11	H26	1.088905
C12	H29	1.090422
C12	H30	1.090034
C12	H28	1.090962
C13	H32	1.089776
C13	H33	1.091079
C13	H31	1.089407
C14	H35	1.092142
C14	C15	1.507502
C14	H34	1.088881
C15	H36	1.090256
C15	H37	1.090051
C15	H38	1.089654

Solvation input


CPCM Dielectric	-0.02872265Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1683.31689066	Eh
Nuclear Repulsion	1568.39344073	Eh
Electronic Energy	-3251.71033138	Eh
One Electron Energy	-5434.58347263	Eh
Two Electron Energy	2182.87314125	Eh
Potential Energy	-3361.85557946	Eh
Kinetic Energy	1678.53868881	Eh
Virial Ratio	2.00284664
Dispersion correction	-0.017983841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.43208	4.74943	0.31736
y	-5.09093	5.27069	0.17976
z	-14.42005	11.83672	-2.58333
μ [Debye]			6.63144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31689066	Eh
Final Single Point Energy	-1683.3348745
CPCM Dielectric	-0.02872265	Eh
Nuclear Repulsion	1568.39344073	Eh
Dispersion correction	-0.017983841	Eh

Report data

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